USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00664 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 14 GLN : amide:sc= -1.79 X(o=-1.8,f=-2.2) USER MOD Single : A 18 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.017) USER MOD Single : A 19 GLN : amide:sc= -0.0314 X(o=-0.031,f=-0.49) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.830 13.956 -5.335 1.00 0.00 N ATOM 2 CA ARG A 1 1.042 12.780 -4.881 1.00 0.00 C ATOM 3 C ARG A 1 -0.389 12.839 -5.407 1.00 0.00 C ATOM 4 O ARG A 1 -1.275 13.394 -4.757 1.00 0.00 O ATOM 5 CB ARG A 1 1.040 12.760 -3.352 1.00 0.00 C ATOM 6 CG ARG A 1 2.206 11.992 -2.752 1.00 0.00 C ATOM 7 CD ARG A 1 1.729 10.886 -1.824 1.00 0.00 C ATOM 8 NE ARG A 1 2.370 10.954 -0.514 1.00 0.00 N ATOM 9 CZ ARG A 1 1.942 11.726 0.482 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.879 12.500 0.317 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.580 11.725 1.646 1.00 0.00 N ATOM 0 H1 ARG A 1 2.799 13.889 -4.963 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.859 13.974 -6.374 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.384 14.828 -4.986 1.00 0.00 H new ATOM 0 HA ARG A 1 1.498 11.870 -5.271 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.063 13.786 -2.984 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.107 12.317 -3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.809 11.562 -3.552 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.849 12.678 -2.201 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.648 10.956 -1.702 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.936 9.917 -2.279 1.00 0.00 H new ATOM 0 HE ARG A 1 3.195 10.376 -0.353 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.386 12.505 -0.576 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.554 13.090 1.083 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.399 11.132 1.778 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.251 12.317 2.408 1.00 0.00 H new ATOM 27 N PRO A 2 -0.636 12.261 -6.594 1.00 0.00 N ATOM 28 CA PRO A 2 -1.968 12.250 -7.202 1.00 0.00 C ATOM 29 C PRO A 2 -2.908 11.274 -6.505 1.00 0.00 C ATOM 30 O PRO A 2 -2.492 10.201 -6.066 1.00 0.00 O ATOM 31 CB PRO A 2 -1.693 11.793 -8.633 1.00 0.00 C ATOM 32 CG PRO A 2 -0.474 10.948 -8.521 1.00 0.00 C ATOM 33 CD PRO A 2 0.361 11.573 -7.437 1.00 0.00 C ATOM 0 HA PRO A 2 -2.460 13.220 -7.135 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.533 11.228 -9.039 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.529 12.642 -9.297 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.733 9.919 -8.271 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.070 10.919 -9.465 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.915 10.823 -6.873 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.093 12.270 -7.845 1.00 0.00 H new ATOM 41 N GLU A 3 -4.176 11.650 -6.410 1.00 0.00 N ATOM 42 CA GLU A 3 -5.175 10.804 -5.767 1.00 0.00 C ATOM 43 C GLU A 3 -5.642 9.711 -6.721 1.00 0.00 C ATOM 44 O GLU A 3 -6.050 8.631 -6.294 1.00 0.00 O ATOM 45 CB GLU A 3 -6.367 11.644 -5.307 1.00 0.00 C ATOM 46 CG GLU A 3 -6.517 11.716 -3.795 1.00 0.00 C ATOM 47 CD GLU A 3 -5.284 12.273 -3.110 1.00 0.00 C ATOM 48 OE1 GLU A 3 -4.182 12.162 -3.687 1.00 0.00 O ATOM 49 OE2 GLU A 3 -5.420 12.818 -1.994 1.00 0.00 O ATOM 0 H GLU A 3 -4.538 12.533 -6.769 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.719 10.335 -4.895 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.262 12.655 -5.701 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.280 11.229 -5.734 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.377 12.339 -3.549 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.724 10.719 -3.407 1.00 0.00 H new ATOM 56 N CYS A 4 -5.575 10.001 -8.015 1.00 0.00 N ATOM 57 CA CYS A 4 -5.984 9.047 -9.040 1.00 0.00 C ATOM 58 C CYS A 4 -5.194 9.269 -10.324 1.00 0.00 C ATOM 59 O CYS A 4 -4.374 10.184 -10.406 1.00 0.00 O ATOM 60 CB CYS A 4 -7.483 9.176 -9.320 1.00 0.00 C ATOM 61 SG CYS A 4 -7.957 10.726 -10.150 1.00 0.00 S ATOM 0 H CYS A 4 -5.240 10.892 -8.381 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.778 8.042 -8.673 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.800 8.335 -9.937 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.025 9.101 -8.377 1.00 0.00 H new ATOM 66 N VAL A 5 -5.444 8.433 -11.328 1.00 0.00 N ATOM 67 CA VAL A 5 -4.750 8.554 -12.604 1.00 0.00 C ATOM 68 C VAL A 5 -5.682 8.182 -13.744 1.00 0.00 C ATOM 69 O VAL A 5 -5.760 8.879 -14.756 1.00 0.00 O ATOM 70 CB VAL A 5 -3.493 7.657 -12.675 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.418 8.319 -13.525 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.956 7.338 -11.284 1.00 0.00 C ATOM 0 H VAL A 5 -6.118 7.669 -11.282 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.433 9.593 -12.694 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.780 6.715 -13.142 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.539 7.676 -13.566 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.799 8.478 -14.534 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.146 9.278 -13.085 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.072 6.706 -11.371 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.690 8.265 -10.775 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.721 6.815 -10.710 1.00 0.00 H new ATOM 82 N LEU A 6 -6.388 7.074 -13.567 1.00 0.00 N ATOM 83 CA LEU A 6 -7.322 6.589 -14.563 1.00 0.00 C ATOM 84 C LEU A 6 -8.756 6.793 -14.100 1.00 0.00 C ATOM 85 O LEU A 6 -9.016 6.948 -12.906 1.00 0.00 O ATOM 86 CB LEU A 6 -7.082 5.105 -14.812 1.00 0.00 C ATOM 87 CG LEU A 6 -6.317 4.769 -16.065 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.129 3.270 -16.156 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.078 5.288 -17.255 1.00 0.00 C ATOM 0 H LEU A 6 -6.327 6.491 -12.732 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.165 7.150 -15.484 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.543 4.695 -13.958 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.048 4.601 -14.852 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.333 5.237 -16.044 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.575 3.027 -17.063 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.573 2.920 -15.287 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.103 2.782 -16.184 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.532 5.050 -18.168 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.063 4.822 -17.289 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.191 6.369 -17.171 1.00 0.00 H new ATOM 101 N ASN A 7 -9.687 6.762 -15.042 1.00 0.00 N ATOM 102 CA ASN A 7 -11.095 6.913 -14.713 1.00 0.00 C ATOM 103 C ASN A 7 -11.552 5.737 -13.856 1.00 0.00 C ATOM 104 O ASN A 7 -12.509 5.846 -13.086 1.00 0.00 O ATOM 105 CB ASN A 7 -11.937 6.990 -15.988 1.00 0.00 C ATOM 106 CG ASN A 7 -13.119 7.927 -15.843 1.00 0.00 C ATOM 107 OD1 ASN A 7 -14.109 7.599 -15.190 1.00 0.00 O ATOM 108 ND2 ASN A 7 -13.021 9.102 -16.454 1.00 0.00 N ATOM 0 H ASN A 7 -9.494 6.634 -16.035 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.228 7.839 -14.154 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.310 7.325 -16.815 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.296 5.993 -16.244 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -13.786 9.774 -16.392 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -12.181 9.332 -16.985 1.00 0.00 H new ATOM 115 N SER A 8 -10.849 4.610 -13.989 1.00 0.00 N ATOM 116 CA SER A 8 -11.172 3.412 -13.225 1.00 0.00 C ATOM 117 C SER A 8 -11.030 3.669 -11.729 1.00 0.00 C ATOM 118 O SER A 8 -11.595 2.945 -10.911 1.00 0.00 O ATOM 119 CB SER A 8 -10.268 2.252 -13.646 1.00 0.00 C ATOM 120 OG SER A 8 -8.956 2.416 -13.138 1.00 0.00 O ATOM 0 H SER A 8 -10.054 4.506 -14.619 1.00 0.00 H new ATOM 0 HA SER A 8 -12.208 3.146 -13.433 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.686 1.312 -13.285 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.235 2.189 -14.734 1.00 0.00 H new ATOM 0 HG SER A 8 -8.399 1.660 -13.420 1.00 0.00 H new ATOM 126 N ASP A 9 -10.276 4.711 -11.377 1.00 0.00 N ATOM 127 CA ASP A 9 -10.071 5.063 -9.979 1.00 0.00 C ATOM 128 C ASP A 9 -11.400 5.093 -9.234 1.00 0.00 C ATOM 129 O ASP A 9 -11.508 4.601 -8.111 1.00 0.00 O ATOM 130 CB ASP A 9 -9.385 6.425 -9.870 1.00 0.00 C ATOM 131 CG ASP A 9 -8.732 6.637 -8.518 1.00 0.00 C ATOM 132 OD1 ASP A 9 -9.457 6.956 -7.553 1.00 0.00 O ATOM 133 OD2 ASP A 9 -7.497 6.481 -8.426 1.00 0.00 O ATOM 0 H ASP A 9 -9.800 5.322 -12.041 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.432 4.305 -9.526 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.631 6.513 -10.652 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.118 7.213 -10.044 1.00 0.00 H new ATOM 138 N CYS A 10 -12.411 5.673 -9.874 1.00 0.00 N ATOM 139 CA CYS A 10 -13.734 5.773 -9.287 1.00 0.00 C ATOM 140 C CYS A 10 -14.757 5.086 -10.190 1.00 0.00 C ATOM 141 O CYS A 10 -14.400 4.526 -11.227 1.00 0.00 O ATOM 142 CB CYS A 10 -14.108 7.244 -9.102 1.00 0.00 C ATOM 143 SG CYS A 10 -12.701 8.352 -8.748 1.00 0.00 S ATOM 0 H CYS A 10 -12.333 6.082 -10.805 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.731 5.280 -8.315 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.609 7.593 -10.005 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.828 7.322 -8.287 1.00 0.00 H new ATOM 148 N PRO A 11 -16.045 5.120 -9.816 1.00 0.00 N ATOM 149 CA PRO A 11 -17.113 4.500 -10.602 1.00 0.00 C ATOM 150 C PRO A 11 -17.397 5.273 -11.886 1.00 0.00 C ATOM 151 O PRO A 11 -17.039 6.445 -12.006 1.00 0.00 O ATOM 152 CB PRO A 11 -18.332 4.547 -9.665 1.00 0.00 C ATOM 153 CG PRO A 11 -17.793 4.946 -8.329 1.00 0.00 C ATOM 154 CD PRO A 11 -16.570 5.759 -8.607 1.00 0.00 C ATOM 0 HA PRO A 11 -16.852 3.491 -10.922 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -19.072 5.264 -10.020 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -18.826 3.577 -9.615 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -18.527 5.524 -7.768 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.551 4.070 -7.728 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.808 6.810 -8.772 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.858 5.719 -7.783 1.00 0.00 H new ATOM 162 N SER A 12 -18.039 4.611 -12.843 1.00 0.00 N ATOM 163 CA SER A 12 -18.368 5.238 -14.120 1.00 0.00 C ATOM 164 C SER A 12 -18.993 6.615 -13.911 1.00 0.00 C ATOM 165 O SER A 12 -18.851 7.507 -14.748 1.00 0.00 O ATOM 166 CB SER A 12 -19.323 4.348 -14.918 1.00 0.00 C ATOM 167 OG SER A 12 -18.853 3.011 -14.967 1.00 0.00 O ATOM 0 H SER A 12 -18.342 3.641 -12.759 1.00 0.00 H new ATOM 0 HA SER A 12 -17.442 5.363 -14.681 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.313 4.372 -14.463 1.00 0.00 H new ATOM 0 HB3 SER A 12 -19.428 4.737 -15.931 1.00 0.00 H new ATOM 0 HG SER A 12 -19.481 2.462 -15.481 1.00 0.00 H new ATOM 173 N ASN A 13 -19.686 6.778 -12.790 1.00 0.00 N ATOM 174 CA ASN A 13 -20.335 8.039 -12.468 1.00 0.00 C ATOM 175 C ASN A 13 -19.309 9.145 -12.238 1.00 0.00 C ATOM 176 O ASN A 13 -19.513 10.288 -12.644 1.00 0.00 O ATOM 177 CB ASN A 13 -21.217 7.880 -11.230 1.00 0.00 C ATOM 178 CG ASN A 13 -22.649 7.527 -11.580 1.00 0.00 C ATOM 179 OD1 ASN A 13 -23.335 8.284 -12.269 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.108 6.374 -11.109 1.00 0.00 N ATOM 0 H ASN A 13 -19.812 6.049 -12.088 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.957 8.322 -13.317 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -20.801 7.103 -10.589 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -21.204 8.807 -10.657 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.064 6.084 -11.314 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.505 5.778 -10.542 1.00 0.00 H new ATOM 187 N GLN A 14 -18.208 8.799 -11.579 1.00 0.00 N ATOM 188 CA GLN A 14 -17.153 9.766 -11.291 1.00 0.00 C ATOM 189 C GLN A 14 -16.064 9.724 -12.359 1.00 0.00 C ATOM 190 O GLN A 14 -16.158 8.968 -13.326 1.00 0.00 O ATOM 191 CB GLN A 14 -16.544 9.494 -9.915 1.00 0.00 C ATOM 192 CG GLN A 14 -17.433 9.924 -8.759 1.00 0.00 C ATOM 193 CD GLN A 14 -16.674 10.043 -7.453 1.00 0.00 C ATOM 194 OE1 GLN A 14 -16.328 9.040 -6.830 1.00 0.00 O ATOM 195 NE2 GLN A 14 -16.410 11.274 -7.032 1.00 0.00 N ATOM 0 H GLN A 14 -18.022 7.857 -11.234 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.599 10.761 -11.294 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.335 8.428 -9.824 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.589 10.014 -9.841 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -17.893 10.883 -8.996 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.242 9.203 -8.640 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -16.716 12.077 -7.581 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -15.901 11.416 -6.160 1.00 0.00 H new ATOM 204 N ALA A 15 -15.030 10.544 -12.180 1.00 0.00 N ATOM 205 CA ALA A 15 -13.924 10.600 -13.130 1.00 0.00 C ATOM 206 C ALA A 15 -12.636 11.055 -12.455 1.00 0.00 C ATOM 207 O ALA A 15 -12.662 11.643 -11.373 1.00 0.00 O ATOM 208 CB ALA A 15 -14.264 11.531 -14.283 1.00 0.00 C ATOM 0 H ALA A 15 -14.936 11.178 -11.386 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.767 9.593 -13.517 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.429 11.563 -14.983 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.154 11.166 -14.795 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.453 12.533 -13.898 1.00 0.00 H new ATOM 214 N CYS A 16 -11.509 10.785 -13.108 1.00 0.00 N ATOM 215 CA CYS A 16 -10.205 11.170 -12.579 1.00 0.00 C ATOM 216 C CYS A 16 -9.740 12.485 -13.193 1.00 0.00 C ATOM 217 O CYS A 16 -9.070 12.499 -14.226 1.00 0.00 O ATOM 218 CB CYS A 16 -9.176 10.073 -12.856 1.00 0.00 C ATOM 219 SG CYS A 16 -7.542 10.373 -12.105 1.00 0.00 S ATOM 0 H CYS A 16 -11.473 10.301 -14.005 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.301 11.305 -11.502 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.565 9.124 -12.486 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.054 9.969 -13.934 1.00 0.00 H new ATOM 224 N VAL A 17 -10.100 13.591 -12.550 1.00 0.00 N ATOM 225 CA VAL A 17 -9.719 14.913 -13.031 1.00 0.00 C ATOM 226 C VAL A 17 -8.823 15.617 -12.016 1.00 0.00 C ATOM 227 O VAL A 17 -9.001 15.471 -10.806 1.00 0.00 O ATOM 228 CB VAL A 17 -10.965 15.772 -13.337 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.996 15.587 -12.248 1.00 0.00 C ATOM 230 CG2 VAL A 17 -10.610 17.245 -13.514 1.00 0.00 C ATOM 0 H VAL A 17 -10.655 13.597 -11.694 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.160 14.784 -13.958 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.386 15.434 -14.284 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.873 16.196 -12.470 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -12.286 14.538 -12.196 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.574 15.894 -11.291 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -11.515 17.814 -13.728 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.152 17.621 -12.599 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.909 17.353 -14.342 1.00 0.00 H new ATOM 240 N ASN A 18 -7.852 16.376 -12.516 1.00 0.00 N ATOM 241 CA ASN A 18 -6.924 17.093 -11.652 1.00 0.00 C ATOM 242 C ASN A 18 -6.260 16.131 -10.675 1.00 0.00 C ATOM 243 O ASN A 18 -6.181 16.402 -9.476 1.00 0.00 O ATOM 244 CB ASN A 18 -7.654 18.198 -10.886 1.00 0.00 C ATOM 245 CG ASN A 18 -6.709 19.262 -10.362 1.00 0.00 C ATOM 246 OD1 ASN A 18 -6.673 19.539 -9.163 1.00 0.00 O ATOM 247 ND2 ASN A 18 -5.939 19.865 -11.259 1.00 0.00 N ATOM 0 H ASN A 18 -7.689 16.509 -13.514 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.154 17.549 -12.275 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.392 18.662 -11.540 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.199 17.758 -10.051 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.284 20.590 -10.964 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.002 19.604 -12.243 1.00 0.00 H new ATOM 254 N GLN A 19 -5.787 15.004 -11.199 1.00 0.00 N ATOM 255 CA GLN A 19 -5.132 13.994 -10.381 1.00 0.00 C ATOM 256 C GLN A 19 -5.984 13.639 -9.165 1.00 0.00 C ATOM 257 O GLN A 19 -5.467 13.190 -8.142 1.00 0.00 O ATOM 258 CB GLN A 19 -3.757 14.492 -9.936 1.00 0.00 C ATOM 259 CG GLN A 19 -2.658 14.235 -10.955 1.00 0.00 C ATOM 260 CD GLN A 19 -1.416 15.066 -10.697 1.00 0.00 C ATOM 261 OE1 GLN A 19 -1.184 15.527 -9.579 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.609 15.262 -11.733 1.00 0.00 N ATOM 0 H GLN A 19 -5.847 14.769 -12.190 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.008 13.093 -10.982 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.814 15.562 -9.738 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.491 14.007 -8.997 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.393 13.178 -10.939 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.036 14.454 -11.954 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.840 14.861 -12.642 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.242 15.813 -11.620 1.00 0.00 H new ATOM 271 N LYS A 20 -7.294 13.844 -9.285 1.00 0.00 N ATOM 272 CA LYS A 20 -8.219 13.546 -8.197 1.00 0.00 C ATOM 273 C LYS A 20 -9.547 13.021 -8.735 1.00 0.00 C ATOM 274 O LYS A 20 -9.799 13.058 -9.939 1.00 0.00 O ATOM 275 CB LYS A 20 -8.465 14.796 -7.351 1.00 0.00 C ATOM 276 CG LYS A 20 -7.718 14.794 -6.028 1.00 0.00 C ATOM 277 CD LYS A 20 -8.291 15.816 -5.059 1.00 0.00 C ATOM 278 CE LYS A 20 -7.661 17.185 -5.253 1.00 0.00 C ATOM 279 NZ LYS A 20 -8.152 18.169 -4.250 1.00 0.00 N ATOM 0 H LYS A 20 -7.738 14.215 -10.125 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.766 12.773 -7.575 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.170 15.675 -7.923 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.533 14.887 -7.155 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.769 13.801 -5.582 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.664 15.010 -6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.369 15.888 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.125 15.480 -4.035 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.577 17.100 -5.177 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.883 17.548 -6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.699 19.090 -4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.183 18.270 -4.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.918 17.836 -3.293 1.00 0.00 H new ATOM 293 N CYS A 21 -10.393 12.538 -7.832 1.00 0.00 N ATOM 294 CA CYS A 21 -11.697 12.008 -8.212 1.00 0.00 C ATOM 295 C CYS A 21 -12.742 13.121 -8.254 1.00 0.00 C ATOM 296 O CYS A 21 -12.727 14.029 -7.424 1.00 0.00 O ATOM 297 CB CYS A 21 -12.134 10.919 -7.230 1.00 0.00 C ATOM 298 SG CYS A 21 -13.554 9.931 -7.799 1.00 0.00 S ATOM 0 H CYS A 21 -10.199 12.503 -6.831 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.611 11.575 -9.208 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.292 10.252 -7.045 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.387 11.384 -6.277 1.00 0.00 H new ATOM 303 N ARG A 22 -13.646 13.045 -9.226 1.00 0.00 N ATOM 304 CA ARG A 22 -14.693 14.051 -9.373 1.00 0.00 C ATOM 305 C ARG A 22 -15.602 13.726 -10.553 1.00 0.00 C ATOM 306 O ARG A 22 -15.241 12.943 -11.430 1.00 0.00 O ATOM 307 CB ARG A 22 -14.072 15.435 -9.560 1.00 0.00 C ATOM 308 CG ARG A 22 -14.633 16.486 -8.618 1.00 0.00 C ATOM 309 CD ARG A 22 -13.959 17.833 -8.821 1.00 0.00 C ATOM 310 NE ARG A 22 -14.004 18.654 -7.615 1.00 0.00 N ATOM 311 CZ ARG A 22 -15.066 19.364 -7.249 1.00 0.00 C ATOM 312 NH1 ARG A 22 -16.161 19.355 -7.995 1.00 0.00 N ATOM 313 NH2 ARG A 22 -15.031 20.084 -6.135 1.00 0.00 N ATOM 0 H ARG A 22 -13.675 12.300 -9.922 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.295 14.048 -8.465 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.995 15.364 -9.411 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.231 15.759 -10.588 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.706 16.587 -8.781 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.496 16.161 -7.586 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.921 17.678 -9.116 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.447 18.363 -9.639 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.175 18.684 -7.021 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.190 18.802 -8.852 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.975 19.901 -7.712 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.189 20.093 -5.560 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.846 20.629 -5.854 1.00 0.00 H new ATOM 327 N ASP A 23 -16.784 14.335 -10.568 1.00 0.00 N ATOM 328 CA ASP A 23 -17.749 14.114 -11.637 1.00 0.00 C ATOM 329 C ASP A 23 -17.161 14.499 -12.995 1.00 0.00 C ATOM 330 O ASP A 23 -16.464 15.505 -13.115 1.00 0.00 O ATOM 331 CB ASP A 23 -19.016 14.923 -11.369 1.00 0.00 C ATOM 332 CG ASP A 23 -18.784 16.417 -11.487 1.00 0.00 C ATOM 333 OD1 ASP A 23 -17.673 16.873 -11.146 1.00 0.00 O ATOM 334 OD2 ASP A 23 -19.714 17.129 -11.921 1.00 0.00 O ATOM 0 H ASP A 23 -17.096 14.987 -9.849 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.996 13.053 -11.661 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.792 14.622 -12.073 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -19.386 14.693 -10.370 1.00 0.00 H new ATOM 339 N PRO A 24 -17.440 13.698 -14.039 1.00 0.00 N ATOM 340 CA PRO A 24 -16.939 13.957 -15.386 1.00 0.00 C ATOM 341 C PRO A 24 -17.811 14.947 -16.151 1.00 0.00 C ATOM 342 O PRO A 24 -18.848 14.520 -16.702 1.00 0.00 O ATOM 343 CB PRO A 24 -17.000 12.578 -16.035 1.00 0.00 C ATOM 344 CG PRO A 24 -18.163 11.907 -15.383 1.00 0.00 C ATOM 345 CD PRO A 24 -18.266 12.477 -13.987 1.00 0.00 C ATOM 346 OXT PRO A 24 -17.451 16.142 -16.192 1.00 0.00 O ATOM 0 HA PRO A 24 -15.946 14.407 -15.381 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.139 12.653 -17.113 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.078 12.021 -15.871 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -19.080 12.089 -15.944 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.019 10.827 -15.351 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.299 12.705 -13.724 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.894 11.775 -13.241 1.00 0.00 H new